smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1c2ccoc2c([N-]S(=O)(=O)c2ccc(Cl)cc2)c(O)c1C(=O)[O-]	ZINC000064521302	205190238	/nfs/dbraw/zinc/19/02/38/205190238.db2.gz	JIJRXSGPUHNUQC-UHFFFAOYSA-N	-2	0	397.792	3.299	1	0		GGAFRL
O=C([O-])c1cccc(CCc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)c1	ZINC000072126114	205306046	/nfs/dbraw/zinc/30/60/46/205306046.db2.gz	BQPOAKBKJXVEIQ-UHFFFAOYSA-N	-2	0	382.441	3.366	1	0		GGAFRL
O=C([O-])/C=C(/C(=O)[O-])N1CCN2C[C@H](c3ccc(Cl)cc3)c3ccccc3[C@@H]21	ZINC000084394968	205394134	/nfs/dbraw/zinc/39/41/34/205394134.db2.gz	KXABUJUPZGFFHI-MSVGUMBMSA-N	-2	0	398.846	3.155	1	0		GGAFRL
O=C([O-])CCCNC(=O)[C@@H](Cc1ccccc1)C[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000026509021	207314692	/nfs/dbraw/zinc/31/46/92/207314692.db2.gz	QJELJDHYIVQIJV-PMACEKPBSA-N	-2	0	397.471	3.160	1	0		GGAFRL
Nc1onc(CCC(=O)[O-])c1-c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1	ZINC000028568025	207344168	/nfs/dbraw/zinc/34/41/68/207344168.db2.gz	CFSHLKQNSVJTKI-UHFFFAOYSA-N	-2	0	398.259	3.253	1	0		GGAFRL
COc1cccc(-c2sc(C(=O)[O-])c(OCC(=O)[O-])c2Br)c1	ZINC000028711527	207346198	/nfs/dbraw/zinc/34/61/98/207346198.db2.gz	IVJKAHLLTMTXAN-UHFFFAOYSA-N	-2	0	387.207	3.348	1	0		GGAFRL
COc1cc2c(cc1OP(=O)([O-])[O-])CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@H]21	ZINC000028870295	207349050	/nfs/dbraw/zinc/34/90/50/207349050.db2.gz	DHEVNSPRWMAORF-SSTWWWIQSA-N	-2	0	382.393	3.384	1	0		GGAFRL
O=C([O-])CCc1c(/C=C2\C(=O)Nc3ccc(C(=O)[O-])cc32)[nH]c2c1CCCC2	ZINC000003815532	581098058	/nfs/dbraw/zinc/09/80/58/581098058.db2.gz	WEEGIHLRCOYVPM-GDNBJRDFSA-N	-2	0	380.400	3.102	1	0		GGAFRL
C[C@H](C[C@H](CCc1ccccc1)C(=O)[O-])C(=O)N1c2ccccc2C[C@H]1C(=O)[O-]	ZINC000013599938	210071445	/nfs/dbraw/zinc/07/14/45/210071445.db2.gz	IBCUEOZCDMUSMM-BPAFIMBUSA-N	-2	0	395.455	3.389	1	0		GGAFRL
C[C@H](C[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1c2ccccc2C[C@H]1C(=O)[O-]	ZINC000013599936	210070798	/nfs/dbraw/zinc/07/07/98/210070798.db2.gz	IBCUEOZCDMUSMM-ZTNFWEORSA-N	-2	0	395.455	3.389	1	0		GGAFRL
CC(C)Cc1cc(-c2oc3cc([O-])cc(OCCO)c3c(=O)c2O)ccc1O	ZINC000085569471	291124669	/nfs/dbraw/zinc/12/46/69/291124669.db2.gz	JOONRNNIBRATNC-UHFFFAOYSA-N	-2	0	386.400	3.146	1	0	biogenic,in-vitro	GGAFRL
Cc1ccccc1[C@H](CC(=O)[O-])NC(=O)c1cc(=O)n(-c2cccc(Cl)c2)[n-]1	ZINC000095556540	211277420	/nfs/dbraw/zinc/27/74/20/211277420.db2.gz	WBBBGKCWGIFSGZ-INIZCTEOSA-N	-2	0	399.834	3.073	1	0		GGAFRL
CC(C)(C(=O)[O-])[C@@H](c1ccc(Nc2ccc(C(=O)[O-])cc2)cc1)n1cncn1	ZINC000095563013	211276978	/nfs/dbraw/zinc/27/69/78/211276978.db2.gz	JDLUQANAFAMTPT-QGZVFWFLSA-N	-2	0	380.404	3.420	1	0		GGAFRL
Cc1ccccc1[C@H](CC(=O)[O-])NC(=O)c1cc(=O)n(-c2ccccc2Cl)[n-]1	ZINC000095554574	211276827	/nfs/dbraw/zinc/27/68/27/211276827.db2.gz	GTOJQNMTWHWUID-HNNXBMFYSA-N	-2	0	399.834	3.073	1	0		GGAFRL
O=C([O-])CCCNC(=O)[C@@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000026509011	210497975	/nfs/dbraw/zinc/49/79/75/210497975.db2.gz	QJELJDHYIVQIJV-VQTJNVASSA-N	-2	0	397.471	3.160	1	0		GGAFRL
O=C([O-])[C@H](CCC(=O)N1c2ccccc2C[C@@H]1C(=O)[O-])CCc1ccccc1	ZINC000028265150	221673410	/nfs/dbraw/zinc/67/34/10/221673410.db2.gz	YDLSLXIGMPNXTQ-QFBILLFUSA-N	-2	0	381.428	3.143	1	0		GGAFRL
O=P([O-])([O-])C(F)(F)c1ccc2ccc(C(F)(F)P(=O)([O-])[O-])cc2c1	ZINC000002043452	212261158	/nfs/dbraw/zinc/26/11/58/212261158.db2.gz	VHKBLEYUHBIBNR-UHFFFAOYSA-N	-4	0	388.146	3.294	1	0	in-vivo	GGAFRL
O=C([O-])C[C@](O)(CC(=O)CCCCCc1ccc(Cl)cc1Cl)C(=O)[O-]	ZINC000013758176	221287969	/nfs/dbraw/zinc/28/79/69/221287969.db2.gz	MQMYPPFSSSYPDG-QGZVFWFLSA-N	-2	0	391.247	3.346	1	0		GGAFRL
C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)[O-])C(=O)[O-]	ZINC000013741338	221286367	/nfs/dbraw/zinc/28/63/67/221286367.db2.gz	WNXCXPRMZCGVNM-BEFAXECRSA-N	-2	0	383.444	3.214	1	0		GGAFRL
CS(=O)(=O)[N-]c1cc2c(cc1Sc1ccc(C(=O)[O-])cc1)C(=O)CC2	ZINC000013744812	221286557	/nfs/dbraw/zinc/28/65/57/221286557.db2.gz	NHNVMDXHFDMOPP-UHFFFAOYSA-N	-2	0	377.443	3.036	1	0		GGAFRL
CC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-]	ZINC000013742382	221286929	/nfs/dbraw/zinc/28/69/29/221286929.db2.gz	WNJLAHFABBCSSD-PKZBUFLYSA-N	-2	0	387.413	3.153	1	0		GGAFRL
Cc1ccc(-c2ccc(CCC[C@@H]([P@@](=O)([O-])O)S(=O)(=O)[O-])cc2)cc1	ZINC000013746360	221287042	/nfs/dbraw/zinc/28/70/42/221287042.db2.gz	VZDJYSNFOJHTJU-KRWDZBQOSA-N	-2	0	384.390	3.376	1	0		GGAFRL
O=C([O-])CCCNC(=O)[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000026500359	221642835	/nfs/dbraw/zinc/64/28/35/221642835.db2.gz	QJELJDHYIVQIJV-WOJBJXKFSA-N	-2	0	397.471	3.160	1	0		GGAFRL
O=C([O-])Cn1c2ccc(C(=O)[O-])cc2c2c1C(=S)N(Cc1ccccc1)CC2	ZINC000082150511	222310687	/nfs/dbraw/zinc/31/06/87/222310687.db2.gz	SPDAXODNFKUFLT-UHFFFAOYSA-N	-2	0	394.452	3.158	1	0		GGAFRL
O=S(=O)([N-]c1nnc2n1-c1ccccc1CC2)c1ccc(Cl)cc1[S-]	ZINC000005889595	204156091	/nfs/dbraw/zinc/15/60/91/204156091.db2.gz	UTJWPBZLYLTSNN-UHFFFAOYSA-N	-2	0	392.893	3.109	1	0		GGAFRL
O=C([O-])c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(=O)[O-]	ZINC000006567830	204184772	/nfs/dbraw/zinc/18/47/72/204184772.db2.gz	WFLXRCUOXLSGPW-UHFFFAOYSA-N	-2	0	384.388	3.221	1	0		GGAFRL
C[C@H](C[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1c2ccccc2C[C@@H]1C(=O)[O-]	ZINC000028260953	204870615	/nfs/dbraw/zinc/87/06/15/204870615.db2.gz	IBCUEOZCDMUSMM-XFQXTVEOSA-N	-2	0	395.455	3.389	1	0		GGAFRL
CC(C)Cn1c(-c2ccc(P(=O)([O-])[O-])o2)nc2c1c(C1CC1)cc(F)c2N	ZINC000045258256	205093684	/nfs/dbraw/zinc/09/36/84/205093684.db2.gz	SMHGGPUELUHOHO-UHFFFAOYSA-N	-2	0	393.355	3.354	1	0		GGAFRL
Nc1cccc2c1nc(-c1ccc(P(=O)([O-])[O-])o1)n2CC12CCC(CC1)C2	ZINC000045285713	205093922	/nfs/dbraw/zinc/09/39/22/205093922.db2.gz	ISUMPTGFGPBGDE-UHFFFAOYSA-N	-2	0	387.376	3.262	1	0		GGAFRL
Nc1cccc2c1nc(-c1ccc(P(=O)([O-])[O-])o1)n2CC1CCCCC1	ZINC000045284921	205094810	/nfs/dbraw/zinc/09/48/10/205094810.db2.gz	HWCFFEVBCUSIJV-UHFFFAOYSA-N	-2	0	375.365	3.262	1	0		GGAFRL
CCC(CC)Cn1c2ccc(F)c(N)c2nc1-c1ccc(P(=O)([O-])[O-])o1	ZINC000045324738	205095478	/nfs/dbraw/zinc/09/54/78/205095478.db2.gz	QOLSJCYMNQRVCZ-UHFFFAOYSA-N	-2	0	381.344	3.257	1	0		GGAFRL
O=[P@@]([O-])(O)[C@H](CCCc1cccc(Nc2ccccc2)c1)S(=O)(=O)[O-]	ZINC000040898513	205074488	/nfs/dbraw/zinc/07/44/88/205074488.db2.gz	CSBMAVBLBVKTJH-INIZCTEOSA-N	-2	0	385.378	3.145	1	0		GGAFRL
O=S(=O)([N-]c1nnc2c3ccccc3cnn12)c1ccc(Cl)cc1[S-]	ZINC000001650663	206388401	/nfs/dbraw/zinc/38/84/01/206388401.db2.gz	AAVLSVZUEVDXAO-UHFFFAOYSA-N	-2	0	391.865	3.020	1	0		GGAFRL
O=C([O-])C[C@@](O)(CSCCCCCCc1ccc(F)cc1F)C(=O)[O-]	ZINC000013758322	206997452	/nfs/dbraw/zinc/99/74/52/206997452.db2.gz	ILQRZYJSPHJCEH-QGZVFWFLSA-N	-2	0	376.421	3.091	1	0		GGAFRL
O=P([O-])([O-])C(F)(F)c1cc2ccccc2c(C(F)(F)P(=O)([O-])[O-])c1	ZINC000027105176	207322786	/nfs/dbraw/zinc/32/27/86/207322786.db2.gz	CNHKOSGDNPBIHP-UHFFFAOYSA-N	-4	0	388.146	3.294	1	0		GGAFRL
O=C([O-])[C@@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)[O-])CCc1ccccc1	ZINC000028263568	207339931	/nfs/dbraw/zinc/33/99/31/207339931.db2.gz	YDLSLXIGMPNXTQ-APWZRJJASA-N	-2	0	381.428	3.143	1	0		GGAFRL
Cc1cc2[nH]c(C(=O)NCCC(=O)[O-])c(CCc3ccccc3)c2cc1C(=O)[O-]	ZINC000029037386	207353604	/nfs/dbraw/zinc/35/36/04/207353604.db2.gz	KOZCWSDHKGGEBC-UHFFFAOYSA-N	-2	0	394.427	3.164	1	0		GGAFRL
O=[P@]([O-])(O)[C@@H](CCCc1ccc(-c2ccccc2)cc1)[P@@](=O)([O-])CO	ZINC000013742090	210088496	/nfs/dbraw/zinc/08/84/96/210088496.db2.gz	UWJXVPCIZBZVJD-KRWDZBQOSA-N	-2	0	384.305	3.400	1	0		GGAFRL
CCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCC	ZINC000013544791	210067112	/nfs/dbraw/zinc/06/71/12/210067112.db2.gz	JAXUAGQDLYDLQB-OAHLLOKOSA-N	-2	0	396.417	3.492	1	0	in-vivo	GGAFRL
CCCCCC[C@H](C(=O)[O-])n1cnc(NC(=O)c2cccc(O)c2C(=O)[O-])c1	ZINC000011686975	209879190	/nfs/dbraw/zinc/87/91/90/209879190.db2.gz	DNVWFUABLSEXTM-CYBMUJFWSA-N	-2	0	389.408	3.135	1	0		GGAFRL
Cc1ccc(NC(=O)SCCC(=O)[O-])cc1NC(=O)SCCC(=O)[O-]	ZINC000001620313	209334026	/nfs/dbraw/zinc/33/40/26/209334026.db2.gz	VBXNYZHWINKLEJ-UHFFFAOYSA-N	-2	0	386.451	3.475	1	0		GGAFRL
CCc1cc(F)c(N)c2nc(-c3ccc(P(=O)([O-])[O-])o3)n(CC(C)C)c21	ZINC000001549124	209332321	/nfs/dbraw/zinc/33/23/21/209332321.db2.gz	GSEADEUPRWQKIW-UHFFFAOYSA-N	-2	0	381.344	3.039	1	0		GGAFRL
CCCCCC[C@@H](C(=O)[O-])n1cnc(NC(=O)c2cccc(O)c2C(=O)[O-])c1	ZINC000001552309	209331781	/nfs/dbraw/zinc/33/17/81/209331781.db2.gz	DNVWFUABLSEXTM-ZDUSSCGKSA-N	-2	0	389.408	3.135	1	0		GGAFRL
CC(C)(C(=O)[O-])[C@H](c1ccc(Nc2ccc(C(=O)[O-])cc2)cc1)n1cncn1	ZINC000095563014	211276741	/nfs/dbraw/zinc/27/67/41/211276741.db2.gz	JDLUQANAFAMTPT-KRWDZBQOSA-N	-2	0	380.404	3.420	1	0		GGAFRL
O=C([O-])c1cc(/C=C/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)ccc1O	ZINC000072125777	211071880	/nfs/dbraw/zinc/07/18/80/211071880.db2.gz	UAHMKJJFOGZIDP-SNAWJCMRSA-N	-2	0	396.424	3.457	1	0		GGAFRL
COc1ccc(-c2sc(C(=O)[O-])c(OCC(=O)[O-])c2Br)cc1	ZINC000014955099	221319878	/nfs/dbraw/zinc/31/98/78/221319878.db2.gz	VEHHKKTYLZXDPY-UHFFFAOYSA-N	-2	0	387.207	3.348	1	0		GGAFRL